methyl 3-[[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate

C19H23N3O4S — CID 38344560

IUPACmethyl 3-[[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CN(C)CC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C19H23N3O4S/c1-12-6-5-7-13(2)17(12)21-16(24)11-22(3)10-15(23)20-14-8-9-27-18(14)19(25)26-4/h5-9H,10-11H2,1-4H3,(H,20,23)(H,21,24)
InChIKeyCQAKGOSSOZNUOL-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.66
Rot. Bonds7

About methyl 3-[[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate (PubChem CID 38344560) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is methyl 3-[[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate
PubChem CID38344560
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Namemethyl 3-[[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CN(C)CC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C19H23N3O4S/c1-12-6-5-7-13(2)17(12)21-16(24)11-22(3)10-15(23)20-14-8-9-27-18(14)19(25)26-4/h5-9H,10-11H2,1-4H3,(H,20,23)(H,21,24)
InChIKeyCQAKGOSSOZNUOL-UHFFFAOYSA-N
XLogP2.66
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate
CID 46808882
methyl 3-[[2-[(2-bromophenyl)methyl-methylamino]acetyl]amino]thiophene-2-carboxylate
CID 24565660
methyl N-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]acetyl]carbamate
CID 9221932
methyl 3-[[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate
CID 24566418
methyl 3-(3-bromopropanoylamino)thiophene-2-carboxylate
CID 69190095
methyl 2-[[2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetyl]amino]benzoate
CID 9339387
methyl 3-[[2-(propylamino)acetyl]amino]thiophene-2-carboxylate
CID 60703502
methyl 3-(3-methylpentanoylamino)thiophene-2-carboxylate
CID 114875732
N-(2,6-dimethylphenyl)-2-[[2-[[(2S)-1-methoxypropan-2-yl]amino]-2-oxoethyl]-methylamino]acetamide
CID 40811799
methyl 3-[[2-(3-methoxyphenyl)acetyl]amino]thiophene-2-carboxylate
CID 27805316
N-(2,6-dimethylphenyl)-2-[[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-methylamino]acetamide
CID 9221864
methyl 3-[(2-cyanoacetyl)amino]thiophene-2-carboxylate
CID 5178717

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate (CID 38344560) is methyl 3-[[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CN(C)CC(=O)Nc1c(C)cccc1C.
What is the InChIKey of methyl 3-[[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is CQAKGOSSOZNUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-12-6-5-7-13(2)17(12)21-16(24)11-22(3)10-15(23)20-14-8-9-27-18(14)19(25)26-4/h5-9H,10-11H2,1-4H3,(H,20,23)(H,21,24).
What are the key properties of methyl 3-[[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 389.48 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 38344560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).